NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560454 |
2m58   |
19040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m58
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 34.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.801
_Stereo_assign_list.Total_e_high_states 54.826
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 3 A Q5' 6 no 100.0 98.1 2.827 2.883 0.056 13 2 no 0.331 0 0
1 4 A Q5' 36 no 90.0 89.5 0.543 0.607 0.063 4 0 no 0.788 0 1
1 5 G Q5' 28 yes 100.0 100.0 1.325 1.325 0.000 5 0 no 0.000 0 0
1 6 A Q5' 8 yes 100.0 89.3 0.886 0.992 0.106 12 5 no 0.252 0 0
1 7 A Q5' 47 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 A Q5' 46 no 80.0 64.1 0.677 1.055 0.378 1 0 yes 1.199 2 2
1 9 G Q5' 12 no 100.0 71.9 0.620 0.862 0.242 10 2 no 0.453 0 0
1 11 G Q5' 22 no 100.0 98.8 0.721 0.730 0.009 6 0 no 0.127 0 0
1 12 C Q5' 7 no 100.0 8.6 0.031 0.359 0.328 12 4 yes 0.625 0 8
1 13 U Q5' 4 no 100.0 22.4 0.177 0.791 0.614 14 2 yes 0.959 0 10
1 14 U Q5' 5 no 100.0 44.8 0.027 0.060 0.033 14 3 no 0.190 0 0
1 15 C Q5' 1 no 100.0 38.0 0.215 0.565 0.350 24 6 no 0.413 0 0
1 16 G Q5' 2 yes 100.0 71.3 2.016 2.827 0.811 19 7 yes 0.777 0 10
1 17 G Q5' 19 no 100.0 0.0 0.000 0.268 0.268 8 2 no 0.449 0 0
1 18 C Q5' 37 no 100.0 0.0 0.000 0.043 0.043 4 2 no 0.234 0 0
1 19 C Q5' 27 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 A Q5' 11 no 50.0 2.3 0.014 0.598 0.584 10 1 yes 0.990 0 5
1 21 C Q5' 17 yes 100.0 95.1 1.790 1.882 0.092 9 2 no 0.295 0 0
1 22 U Q5' 3 yes 80.0 53.1 0.235 0.442 0.207 15 4 no 0.556 0 3
1 23 C Q5' 16 no 100.0 98.9 0.646 0.653 0.007 9 2 no 0.104 0 0
1 24 A Q5' 15 no 100.0 88.7 4.698 5.296 0.598 9 2 yes 0.647 0 7
1 25 A Q5' 45 no 60.0 28.7 0.171 0.598 0.427 2 0 yes 1.115 2 6
1 26 A Q5' 35 no 100.0 99.0 0.304 0.307 0.003 4 0 no 0.082 0 0
1 27 C Q5' 25 no 100.0 99.6 1.313 1.318 0.005 6 2 no 0.147 0 0
1 28 U Q5' 10 no 40.0 18.4 0.183 0.991 0.808 11 3 yes 1.691 4 4
1 29 A Q5' 21 yes 80.0 78.1 1.194 1.529 0.334 7 2 yes 1.212 2 2
1 30 C Q5' 40 no 60.0 53.5 0.997 1.862 0.865 3 1 yes 1.737 4 4
1 31 A Q5' 18 yes 90.0 82.2 2.246 2.732 0.485 8 2 yes 1.653 1 1
1 32 G Q5' 24 yes 100.0 86.6 3.050 3.522 0.472 6 2 yes 1.238 1 2
1 35 A Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 36 C Q5' 14 no 100.0 0.0 0.000 0.016 0.016 9 2 no 0.251 0 0
1 38 C Q5' 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 C Q5' 34 no 100.0 96.8 0.901 0.931 0.030 4 0 no 0.239 0 0
1 40 A Q5' 39 no 100.0 97.2 0.898 0.924 0.026 3 0 no 0.195 0 0
1 41 G Q5' 41 no 100.0 97.8 0.848 0.867 0.019 3 2 no 0.175 0 0
1 45 C Q5' 29 no 100.0 94.5 3.511 3.717 0.205 5 2 no 0.440 0 0
1 46 U Q5' 9 yes 100.0 98.4 1.158 1.177 0.018 11 2 no 0.190 0 0
1 48 A Q5' 33 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.159 0 0
1 50 A Q5' 13 no 70.0 35.5 1.033 2.912 1.878 9 0 yes 2.702 8 10
1 51 U Q5' 20 yes 80.0 69.6 1.774 2.547 0.773 7 1 yes 1.526 2 5
1 52 A Q5' 32 no 0.0 0.0 0.000 0.034 0.034 4 0 no 0.255 0 0
1 53 U Q5' 26 yes 100.0 98.3 0.148 0.150 0.002 6 3 no 0.138 0 0
1 54 C Q5' 31 no 50.0 10.0 0.028 0.277 0.249 4 0 yes 0.931 0 5
1 56 U Q5' 30 yes 100.0 96.0 4.745 4.940 0.195 4 0 no 0.401 0 0
1 57 G Q5' 23 no 100.0 0.0 0.000 1.144 1.144 6 2 yes 1.282 7 9
1 58 G Q5' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 U Q5' 38 no 90.0 85.7 0.074 0.087 0.012 3 0 no 0.315 0 0
stop_
save_
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